Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL67100

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(/C=C2\OC(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67100
Phase Preclinical
Structure Type MOL
InChI Key XBPLURLJIACOAL-GDNBJRDFSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.36
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O3
MW 252.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.20

Activity Summary

IC50 4 meas. best 5.66
EC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.89 5.89 1300.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 EC50 5.75 5.75 1800.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.66 5.66 2200.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.47 5.21 3400.0 2
Human immunodeficiency virus
CHEMBL613758
 IC50 4.84 4.84 14300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 EC50 = 1300.0 nM 5.89 Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed... 23993334
Transient receptor potential cation channel subfamily M member 8 EC50 = 1800.0 nM 5.75 Agonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed... 23993334
Transient receptor potential cation channel subfamily A member 1 IC50 = 2200.0 nM 5.66 Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells asses... 23993334
Transient receptor potential cation channel subfamily M member 8 IC50 = 3400.0 nM 5.47 Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells asses... 23993334
Transient receptor potential cation channel subfamily M member 8 IC50 = 11300.0 nM 4.95 Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells asses... 23993334
Human immunodeficiency virus IC50 = 14300.0 nM 4.84 Inhibition of HIV replication by recombinant virus assay 16713260

Literature References

PubMed DOI Target Context # Activities
15982883 10.1016/j.bmcl.2005.06.031 Mus musculus 5
23993334 10.1016/j.bmcl.2013.08.039 Transient receptor potential cation channel subfamily M member 8 4
23993334 10.1016/j.bmcl.2013.08.039 Transient receptor potential cation channel subfamily A member 1 3
11591517 10.1016/s0960-894x(01)00562-5 Trypanosoma cruzi 2
11514152 10.1016/s0960-894x(01)00387-0 Leishmania braziliensis 1
11514152 10.1016/s0960-894x(01)00387-0 Leishmania amazonensis 1
11514152 10.1016/s0960-894x(01)00387-0 Leishmania donovani 1
16713260 10.1016/j.bmcl.2006.04.087 Unchecked 1
16713260 10.1016/j.bmcl.2006.04.087 ADMET 1
16713260 10.1016/j.bmcl.2006.04.087 Human immunodeficiency virus 1
16713260 10.1016/j.bmcl.2006.04.087 Protein Tat 1
16713260 10.1016/j.bmcl.2006.04.087 Nuclear factor NF-kappa-B complex 1

Data from ChEMBL 36 via Core Engine